Details of the Drug

General Information of Drug (ID: DMV3Y8R)

Drug Name

BRL-61063

Synonyms

Cipamfylline; 132210-43-6; UNII-AFP56R140L; AFP56R140L; CHEMBL356323; Cipamfylline [USAN:INN]; Cipamfyllinum; AC1Q6LCD; 8-Amino-1,3-bis(cyclopropylmethyl)xanthine; Cipamfylline (USAN/INN); AC1L2G0B; SCHEMBL26990; MLS006010682; SCHEMBL8327157; Brl 61063; 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione; DTXSID50157437; Cipamfylline, > KSPYMJJKQMWWNB-UHFFFAOYSA-N; ZINC3781835; BDBM50040348; 1,3-dicyclopropylmethyl-8-amino xanthine; SMR004701664; 8-Amino-1,3-di(cyclopropylmethyl)xanthine; D03516

Indication

Disease Entry	ICD 11	Status	REF
Allergy	4A80-4A85	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

275.31

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H17N5O2
IUPAC Name: 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione
Canonical SMILES: C1CC1CN2C3=C(C(=O)N(C2=O)CC4CC4)NC(=N3)N
InChI: InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)
InChIKey: KSPYMJJKQMWWNB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71356
CAS Number: 132210-43-6
TTD ID: D0K2BQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[2]
Phosphodiesterase 5A (PDE5A)	TTJ0IQB	PDE5A_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004678)
2	Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine. J Med Chem. 1994 Feb 18;37(4):476-85.